Information card for entry 7200367

Structure parameters

• Formula: C32 H38 Cu2 F6 N6 O2 S6 Si
• Calculated formula: C32 H38 Cu2 F6 N6 O2 S6 Si
• SMILES: CO.F[Si](F)(F)(F)([F-])[F-].C1C(C=CNC=1)=[S][Cu]1([S]=C2C=CNC=C2)[S](=C2C=CNC=C2)[Cu]([S]=C2C=CNC=C2)([S]1=C1C=CNC=C1)[S]=C1C=CNC=C1.CO
• Title of publication: Second-sphere hydrogen-bonding in heteroditopic mercaptopyridinium copper(I) frameworks
• Authors of publication: Bianketti, Sławomir; Blake, Alexander J.; Wilson, Claire; Hubberstey, Peter; Champness, Neil R.; Schröder, Martin
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 763
• a: 7.5448 ± 0.0013 Å
• b: 9.807 ± 0.002 Å
• c: 14.037 ± 0.002 Å
• α: 86.553 ± 0.003°
• β: 86.287 ± 0.003°
• γ: 78.243 ± 0.003°
• Cell volume: 1013.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No